ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

C23H36O2 — CID 90929650

IUPACethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC.CCC1CCC(C2CCC(C(=O)Oc3ccccc3)CC2)CC1
InChIInChI=1S/C21H30O2.C2H6/c1-2-16-8-10-17(11-9-16)18-12-14-19(15-13-18)21(22)23-20-6-4-3-5-7-20;1-2/h3-7,16-19H,2,8-15H2,1H3;1-2H3
InChIKeyOEDIJLUENNFNRD-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.64
Rot. Bonds4

About ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 90929650) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID90929650
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Nameethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC.CCC1CCC(C2CCC(C(=O)Oc3ccccc3)CC2)CC1
InChIInChI=1S/C21H30O2.C2H6/c1-2-16-8-10-17(11-9-16)18-12-14-19(15-13-18)21(22)23-20-6-4-3-5-7-20;1-2/h3-7,16-19H,2,8-15H2,1H3;1-2H3
InChIKeyOEDIJLUENNFNRD-UHFFFAOYSA-N
XLogP6.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (CID 90929650) is ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is CC.CCC1CCC(C2CCC(C(=O)Oc3ccccc3)CC2)CC1.
What is the InChIKey of ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is OEDIJLUENNFNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2.C2H6/c1-2-16-8-10-17(11-9-16)18-12-14-19(15-13-18)21(22)23-20-6-4-3-5-7-20;1-2/h3-7,16-19H,2,8-15H2,1H3;1-2H3.
What are the key properties of ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 344.54 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 90929650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).